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All sources NASA NTRS DOE OSTI

DOE OSTI2025

Electrochemical Oxidation in Garnet-Type Solid Electrolyte by Formation of Point Defects

All-solid-state batteries hold greater promise for improving safety and energy density over conventional battery technology employing organic liquid electrolytes. One of the required features of a Li + conducting solid electrolyte is electrochemical stability, attained thermodynamically or kinetically, within the targeted operating voltage and temperature ranges. Therefore, understanding of the oxidative or reductive degradation mechanism is important to allow the design of stable solid electrolyte materials. This work contributes to building an understanding of the oxidative degradation mechanism in lithium solid electrolytes at cell operating conditions. Here, we have focused on resolving the oxidative decomposition mechanism of Al-doped lithium garnet Li 6.28 Al 0.24 La 3 Zr 2 O 12 (LLZO) as a state-of-the-art inorganic ceramic electrolyte. By combining experimental and computational analyses, we show that oxidation of LLZO occurs by simultaneous loss of oxygen and lithium from the structure, resulting in substoichiometric LLZO, at a moderate temperature (80 °C) and a high electrode potential (4.3 V vs Li/Li + ). Based on X-ray absorption and diffraction analyses, we find that the zirconium coordination shells in LLZO contract while the crystal structure experiences positive chemical strain upon electrochemical oxidation. The results from ex situ structural characterization of both the local structure and crystal symmetry are supported by a substoichiometric LLZO with lithium and oxygen vacancies, modeled by density functional theory (DFT) calculations. These chemical and structural changes in LLZO suppress effective lithium-ion conductivity by an order of magnitude. Formation of lithium and oxygen vacancies in LLZO upon electrochemical oxidation is different from prior thermodynamic predictions of phase decomposition of LLZO. The difference here is that the experiments were conducted at near-room temperature, which can hinder the kinetics of phase separation, and thus, the resultant LLZO solid electrolyte is still single-phase but substoichiometric in Li and O. In conclusion, these findings contribute an important degradation mechanism of the electrolyte, relevant for practical operational conditions of solid-state batteries.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Non-propagating structures and propagating waves in solar wind turbulence revealed by simulations and observations

Structures and waves are common features of solar wind turbulence at various scales. The interplay between structures and waves is important for processes such as the turbulent energy cascade, plasma heating, and particle scattering. Our understanding of turbulence has been advanced by not only new space missions and numerical simulations, but also techniques that have been developed to interpret the rapidly growing turbulence data. We review basic models of turbulence with a specific focus on the analysis methods for understanding magnetic structures and waves. MHD and kinetic waves in single-spacecraft time series measurements can be identified through mode decomposition or their characteristic polarization signatures. The structures in this paper are considered as zero-frequency, non-propagating or convected modes embedded in the solar wind. The synergy between observations and simulations is most evident in the application of spatial-temporal analysis to multi-spacecraft observation and turbulence simulations. The spatial-temporal analysis has greatly improved our understanding of structures and waves in turbulence. We conclude by discussing prospects for future research.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Low-Dimensional Components of Flows With Large Free/Moving-Surface Motion

Flow systems with highly nonlinear free/moving surface motion are common in engineering applications, such as wave impact and fluid-structure interaction (FSI) problems. In order to reveal the dynamics of such flows, as well as provide a reduced-order modeling (ROM) for large-scale applications, we propose a proper orthogonal decomposition (POD) technique that couples the velocity flow field and the level-set function field, as well as a proper normalization for the snapshots data so that the low-dimensional components of the flow can be retrieved with a priori knowledge of equal distribution of the total variance between velocity and level-set function data. Through numerical examples of a sloshing problem and a water entry problem, we show that the low-dimensional components obtained provide an efficient and accurate approximation of the flow field. Moreover, we show that the velocity contour and orbits projected on the space of the reduced basis greatly facilitate understanding of the intrinsic dynamics of the flow systems.

Engineering↗

DOE OSTI2026

Dynamic Transmission Line Switching Amid Wildfire-Prone Weather Under Decision-Dependent Uncertainty

During dry and windy seasons, environmental conditions significantly increase the risk of wildfires, exposing power grids to disruptions caused by transmission line failures. Wildfire propagation exacerbates grid vulnerability, potentially leading to prolonged power outages. To address this challenge, we propose a multistage optimization model that dynamically adjusts transmission grid topology in response to wildfire propagation, aiming to develop an optimal response policy. By accounting for decision-dependent uncertainty, where line survival probabilities depend on usage, we employ distributionally robust optimization to model uncertainty in line survival distributions. We adapt the stochastic nested decomposition algorithm and derive a deterministic upper bound for its finite convergence. To enhance computational efficiency, we exploit the Lagrangian dual problem structure for a faster generation of Lagrangian cuts. Using realistic data from the California transmission grid, we demonstrate the superior performance of dynamic response policies against two-stage alternatives through a comprehensive case study. In addition, after solving the multistage formulation, we construct easy-to-implement policies that significantly reduce computational burden while maintaining good performance in real-time deployment. History: Accepted by Russell Bent, Area Editor for Network Optimization: Algorithms and Applications. Funding: This work was supported by the U.S. Department of Energy, Office of Electricity [Grant DE-AC02-05CH11231]. The work of R. Jiang was supported in part by the U.S. National Science Foundation, Division of Electrical, Communications and Cyber Systems [Grant ECCS-1845980] and the U.S. Air Force Office of Scientific Research [Grant FA9550-23-1-0323]. Supplemental Material: The software that supports the findings of this study is available within the paper and its Supplemental Information ( https://pubsonline.informs.org/doi/suppl/10.1287/ijoc.2025.1210 ) as well as from the IJOC GitHub software repository ( https://github.com/INFORMSJoC/2025.1210 ). The complete IJOC Software and Data Repository is available at https://informsjoc.github.io/ .

Estrada-Garcia, Juan-Alberto↗

NASA NTRS1990

Investigation of automated task learning, decomposition and scheduling

The details and results of research conducted in the application of neural networks to task planning and decomposition are presented. Task planning and decomposition are operations that humans perform in a reasonably efficient manner. Without the use of good heuristics and usually much human interaction, automatic planners and decomposers generally do not perform well due to the intractable nature of the problems under consideration. The human-like performance of neural networks has shown promise for generating acceptable solutions to intractable problems such as planning and decomposition. This was the primary reasoning behind attempting the study. The basis for the work is the use of state machines to model tasks. State machine models provide a useful means for examining the structure of tasks since many formal techniques have been developed for their analysis and synthesis. It is the approach to integrate the strong algebraic foundations of state machines with the heretofore trial-and-error approach to neural network synthesis.

Livingston, David L.↗

NASA NTRS2000

Interactive Software System Developed to Study How Icing Affects Airfoil Performance (Phase 1 Results)

SmaggIce (Surface Modeling and Grid Generation for Iced Airfoils), which is being developed at the NASA Glenn Research Center at Lewis Field, is an interactive software system for data probing, boundary smoothing, domain decomposition, and structured grid generation and refinement. All these steps are required for aerodynamic performance prediction using structured, grid-based computational fluid dynamics (CFD), as illustrated in the following figure. SmaggIce provides the underlying computations to perform these functions, as well as a graphical user interface to control and interact with them, and graphics to display the results.

Choo, Yung K.↗

DOE OSTI2021

Bilinear dynamic mode decomposition for quantum control

Abstract Data-driven methods for establishing quantum optimal control (QOC) using time-dependent control pulses tailored to specific quantum dynamical systems and desired control objectives are critical for many emerging quantum technologies. We develop a data-driven regression procedure, bilinear dynamic mode decomposition (biDMD), that leverages time-series measurements to establish quantum system identification for QOC. The biDMD optimization framework is a physics-informed regression that makes use of the known underlying Hamiltonian structure. Further, the biDMD can be modified to model both fast and slow sampling of control signals, the latter by way of stroboscopic sampling strategies. The biDMD method provides a flexible, interpretable, and adaptive regression framework for real-time, online implementation in quantum systems. Further, the method has strong theoretical connections to Koopman theory, which approximates nonlinear dynamics with linear operators. In comparison with many machine learning paradigms minimal data is needed to construct a biDMD model, and the model is easily updated as new data is collected. We demonstrate the efficacy and performance of the approach on a number of representative quantum systems, showing that it also matches experimental results.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Connections Between Mean North Pacific Circulation and Western US Precipitation Extremes in a Warming Climate

Abstract Extreme precipitation has widespread impacts over the western US (WUS), which are expected to be exacerbated in the future given thermodynamically driven increases in atmospheric moisture and shifts in atmospheric circulation patterns. However, internal climate variability complicates how these factors affect future projections of precipitation changes. In this study, we investigate late 21st‐century changes in mean‐state responses over the North Pacific Ocean and associated WUS precipitation extremes using the Multi‐Model Large Ensemble Archive, which is a recent and valuable resource to disentangle the effects of model structural differences from internal variability. We found that inter‐model differences in precipitation extremes over the WUS are large: from south to north (here, from California to Washington), models show different levels of increases for both the frequency and intensity of heavy precipitation. In general, the Pacific Northwest sees a more consistent signal than California. We show that wet‐season mean circulation influences extreme precipitation, by using a decomposition of the relative contributions of thermodynamic (atmospheric humidity) and dynamic (large‐scale circulation) driven changes. The thermodynamic contribution dominates, however, the dynamic contribution varies with latitude and differs substantially between model ensembles. Inter‐model differences affect the spread in not only the magnitude, but also the sign of the dynamic contribution. This implies that mean circulation changes contribute to uncertainty in quantifying the regional structure of concentrated moisture flux and future extreme events. This result highlights the need to more accurately constrain projected North Pacific coupled circulation changes to narrow the spread in projections of future precipitation extremes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

CONVECTIVE PROPERTIES OF ROTATING TWO-DIMENSIONAL CORE-COLLAPSE SUPERNOVA PROGENITORS

We explore the effects of rotation on convective carbon, oxygen, and silicon shell burning during the late stages of evolution in a 20 M {sub ⊙} star. Using the Modules for Experiments in Stellar Astrophysics we construct one-dimensional (1D) stellar models both with no rotation and with an initial rigid rotation of 50% of critical. At different points during the evolution, we map the 1D models into 2D and follow the multidimensional evolution using the FLASH compressible hydrodynamics code for many convective turnover times until a quasi-steady state is reached. We characterize the strength and scale of convective motions via decomposition of the momentum density into vector spherical harmonics. We find that rotation influences the total power in solenoidal modes, with a slightly larger impact for carbon and oxygen shell burning than for silicon shell burning. Including rotation in 1D stellar evolution models alters the structure of the star in a manner that has a significant impact on the character of multidimensional convection. Adding modest amounts of rotation to a stellar model that ignores rotation during the evolutionary stage, however, has little impact on the character of the resulting convection. Since the spatial scale and strength of convection present at the point of core collapse directly influence the supernova mechanism, our results suggest that rotation could play an important role in setting the stage for massive stellar explosions.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS1991

Dynamic analysis and control of lightweight manipulators with flexible parallel link mechanisms

The flexible parallel link mechanism is designed for increased rigidity to sustain the buckling when it carries a heavy payload. Compared to a one link flexible manipulator, a two link flexible manipulator, especially the flexible parallel mechanism, has more complicated characteristics in dynamics and control. The objective of this research is the theoretical analysis and the experimental verification of dynamics and control of a two link flexible manipulator with a flexible parallel link mechanism. Nonlinear equations of motion of the lightweight manipulator are derived by the Lagrangian method in symbolic form to better understand the structure of the dynamic model. A manipulator with a flexible parallel link mechanism is a constrained dynamic system whose equations are sensitive to numerical integration error. This constrained system is solved using singular value decomposition of the constraint Jacobian matrix. The discrepancies between the analytical model and the experiment are explained using a simplified and a detailed finite element model. The step response of the analytical model and the TREETOPS model match each other well. The nonlinear dynamics is studied using a sinusoidal excitation. The actuator dynamic effect on a flexible robot was investigated. The effects are explained by the root loci and the Bode plot theoretically and experimentally. For the base performance for the advanced control scheme, a simple decoupled feedback scheme is applied.

Lee, Jeh Won↗

DOE OSTI2019

Status of the experimental studies on DVMP and transversity GPDs

The cross section of the exclusive $\pi^0$ and $\eta$ electroproduction reaction $ep\to e^\prime p^\prime \pi^0/\eta$ was measured at Jefferson Lab with a 5.75-GeV electron beam and the CLAS detector. Differential cross sections $d^4\sigma/dtdQ^2dx_Bd\phi$ and structure functions $\sigma_U = \sigma_T+\epsilon\sigma_L, \sigma_{TT}$ and $\sigma_{LT}$, as functions of $t$ were obtained over a wide range of $Q^2$ and $x_B$. At low $t$, both $\pi^0$ and $\eta$ are described reasonably well by Generalized Parton Distributions (GPDs) in which chiral-odd transversity GPDs are dominant. Generalized form factors of the transversity GPDs $\langle H_T \rangle^{\pi,\eta}$ and $\langle \bar{E}_T \rangle^{\pi,\eta}$ were directly extracted from the experimental observables. The combined $\pi^0$ and $\eta$ data opens the way for the flavor decomposition of the transversity GPDs. The first ever demonstration of this decomposition was done for the transversity GPDs $H_T$ and $\bar E_T$. GPD $\bar E_T$ is connected with the density of the polarized quarks in an unpolarized nucleon in the impact parameter space. The spin density of polarized $u$ and $d$-quarks was evaluated for different values of Feynman $x$ from the GPD model tuned to described the experimental data.

Kubarovsky, Valery↗

NASA NTRS1996

On the Coupling Between a Supersonic Turbulent Boundary Layer and a Flexible Structure

A mathematical model and a computer code have been developed to fully couple the vibration of an aircraft fuselage panel to the surrounding flow field, turbulent boundary layer and acoustic fluid. The turbulent boundary layer model is derived using a triple decomposition of the flow variables and applying a conditional averaging to the resulting equations. Linearized panel and acoustic equations are used. Results from this model are in good agreement with existing experimental and numerical data. It is shown that in the supersonic regime, full coupling of the flexible panel leads to lower response and radiation from the panel. This is believed to be due to an increase in acoustic damping on the panel in this regime. Increasing the Mach number increases the acoustic damping, which is in agreement with earlier work.

Frendi, Abdelkader↗

NASA NTRS1987

A component decomposition model for evaluating atmospheric effects in remote sensing

A radiance value of a target pixel recorded by a remote sensor can be decomposed into three components: (1) attenuated target signature, (2) pure atmospheric radiation, and (3) the contribution made by the ground through the atmospheric scattering process. Given the meteorological and optical parameters of a layer-structured atmosphere, its transmittance and radiance distribution can be accurately calculated with a plane-parallel radiative transfer model. For a uniform surface, the ground contribution can be obtained by comparing radiances for an atmosphere over a black but nonemitting surface and the same atmosphere with an underlying ground of given albedo or temperature. For an inhomogeneous surface, the first two components remain the same as long as the surface is a plane. The third may be estimated using the locally averaged top-of-atmosphere radiance. An atmospheric point spread function is calculated by a Monte Carlo approach and is used for retrieving the ground signature through a deconvolution procedure.

Li, S.↗

DOE OSTI2023

DOE STTR Phase I Final Report Report: Machine-learning Based Prediction of Thermal Limits for Conjugated Organic Materials

The SCANN-DT Phase I STTR project led by NLM Photonics and partnering with the National Renewable Energy Laboratory (NREL) sought to apply machine learning techniques based on graph neural networks (GNNs) towards the prediction of decomposition temperatures (Td) of organic semiconductors, based on prior work on bond dissociation energy (BDE) prediction as implemented in NREL’s ALFABET prediction tool. Using a curated set of experimental decomposition energies, the project examined GNN-based, classical quantitative structure-property relationship (QSPR) based on DFT calculations, and combinations of both methods to predict Td. While the best MAEs in Td achieved were near 40°C, below project targets, the project led to improvements in the ALFABET model, improvements in cloud-based implementations of NWChem software, and a substantial dataset of calculations on medium-sized conjugated organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Synthesis of Zirconium Diboride Films and ZrB{sub 2}/BC{sub x}N{sub y} Heterostructures

Using mechanochemical synthesis, we have prepared zirconium borohydride, Zr(BH{sub 4}){sub 4}, as a precursor for ZrB{sub 2} film growth by chemical vapor deposition. We have carried out the thermodynamic modeling of phase formation processes in the Zr–B–(N)–H and Zr–B–(N)–H–O systems in a wide temperature range, from 100 to 2500°C, at various p{sub (H2)}/p{sub (Zr(BH4)4)} and p{sub (NH3)}/p{sub (Zr(BH4)4)} partial pressure ratios in the starting gas mixtures. A process has been proposed for the growth of zirconium diboride films by Zr(BH{sub 4}){sub 4} decomposition using two techniques: chemical vapor deposition and plasma-enhanced chemical vapor deposition. We also developed a process for the growth of multilayer ZrB{sub 2}-and BC{sub x}N{sub y}-based structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

IR spectral assignments for the hydrated excess proton in liquid water

The local environmental sensitivity of infrared (IR) spectroscopy to a hydrogen-bonding structure makes it a powerful tool for investigating the structure and dynamics of excess protons in water. Although of significant interest, the line broadening that results from the ultrafast evolution of different solvated proton-water structures makes the assignment of liquid-phase IR spectra a challenging task. In this paper, we apply a normal mode analysis using density functional theory of thousands of proton-water clusters taken from reactive molecular dynamics trajectories of the latest generation multistate empirical valence bond proton model (MS-EVB 3.2). These calculations are used to obtain a vibrational density of states and IR spectral density, which are decomposed on the basis of solvated proton structure and the frequency dependent mode character. Decompositions are presented on the basis of the proton sharing parameter δ, often used to distinguish Eigen and Zundel species, the stretch and bend character of the modes, the mode delocalization, and the vibrational mode symmetry. We find there is a wide distribution of vibrational frequencies spanning 1200-3000 cm -1 for every local proton configuration, with the region 2000-2600 cm -1 being mostly governed by the distorted Eigen-like configuration. Finally, we find a continuous red shift of the special-pair O∙∙∙H + ∙∙∙O stretching frequency, and an increase in the flanking water bending intensity with decreasing δ. Also, we find that the flanking water stretch mode of the Zundel-like species is strongly mixed with the flanking water bend, and the special pair proton oscillation band is strongly coupled with the bend modes of the central H 5 O 2 + moiety.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Warming effects on grassland soil microbial communities are amplified in cool months

Abstract Global warming modulates soil respiration (RS) via microbial decomposition, which is seasonally dependent. Yet, the magnitude and direction of this modulation remain unclear, partly owing to the lack of knowledge on how microorganisms respond to seasonal changes. Here, we investigated the temporal dynamics of soil microbial communities over 12 consecutive months under experimental warming in a tallgrass prairie ecosystem. The interplay between warming and time altered (P < 0.05) the taxonomic and functional compositions of microbial communities. During the cool months (January to February and October to December), warming induced a soil microbiome with a higher genomic potential for carbon decomposition, community-level ribosomal RNA operon (rrn) copy numbers, and microbial metabolic quotients, suggesting that warming stimulated fast-growing microorganisms that enhanced carbon decomposition. Modeling analyses further showed that warming reduced the temperature sensitivity of microbial carbon use efficiency (CUE) by 28.7% when monthly average temperature was low, resulting in lower microbial CUE and higher heterotrophic respiration (Rh) potentials. Structural equation modeling showed that warming modulated both Rh and RS directly by altering soil temperature and indirectly by influencing microbial community traits, soil moisture, nitrate content, soil pH, and gross primary productivity. The modulation of Rh by warming was more pronounced in cooler months compared to warmer ones. Together, our findings reveal distinct warming-induced effects on microbial functional traits in cool months, challenging the norm of soil sampling only in the peak growing season, and advancing our mechanistic understanding of the seasonal pattern of RS and Rh sensitivity to warming.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

Experiments to Populate and Validate a Processing Model for Polyurethane Foam: Additional Data for Structural Foams

We are developing computational models to help understand manufacturing processes, final properties and aging of structural foam, polyurethane PMDI. Th e resulting model predictions of density and cure gradients from the manufacturing process will be used as input to foam heat transfer and mechanical models. BKC 44306 PMDI-10 and BKC 44307 PMDI-18 are the most prevalent foams used in structural parts. Experiments needed to parameterize models of the reaction kinetics and the equations of motion during the foam blowing stages were described for BKC 44306 PMDI-10 in the first of this report series (Mondy et al. 2014). BKC 44307 PMDI-18 is a new foam that will be used to make relatively dense structural supports via over packing. It uses a different catalyst than those in the BKC 44306 family of foams; hence, we expect that the reaction kineti cs models must be modified. Here we detail the experiments needed to characteriz e the reaction kinetics of BKC 44307 PMDI-18 and suggest parameters for the model based on these experiments. In additi on, the second part of this report describes data taken to provide input to the preliminary nonlinear visco elastic structural response model developed for BKC 44306 PMDI-10 foam. We show that the standard cu re schedule used by KCP does not fully cure the material, and, upon temperature elevation above 150°C, oxidation or decomposition reactions occur that alter the composition of the foam. These findings suggest that achieving a fully cured foam part with this formulation may be not be possible through therma l curing. As such, visco elastic characterization procedures developed for curing thermosets can provide only approximate material properties, since the state of the material continuously evolves during tests.

36 MATERIALS SCIENCE↗